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	hartrees
Energy at 0K	-34.772024
Energy at 298.15K	-34.776061
HF Energy	-34.772024
Nuclear repulsion energy	17.215357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2603	2512	133.19
2	A₁	2249	2171	156.75
3	A₁	1196	1154	89.84
4	A₁	673	649	159.53
5	E	2238	2159	349.29
5	E	2238	2159	349.27
6	E	1246	1202	0.61
6	E	1246	1202	0.61
7	E	1081	1043	26.87
7	E	1081	1043	26.87
8	E	475	458	3.99
8	E	475	458	3.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.436
B2	0.000	0.000	0.507
H3	0.000	0.000	1.715
H4	0.000	1.160	0.020
H5	1.004	-0.580	0.020
H6	-1.004	-0.580	0.020

	Li1	B2	H3	H4	H5	H6
Li1		1.9422	3.1503	1.8612	1.8612	1.8612
B2	1.9422		1.2081	1.2576	1.2576	1.2576
H3	3.1503	1.2081		2.0534	2.0534	2.0534
H4	1.8612	1.2576	2.0534		2.0086	2.0086
H5	1.8612	1.2576	2.0534	2.0086		2.0086
H6	1.8612	1.2576	2.0534	2.0086	2.0086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	B2	H3	180.000	Li1	B2	H4	67.242
Li1	B2	H5	67.242	Li1	B2	H6	67.242
Li1	H4	B2	74.217	Li1	H5	B2	74.217
Li1	H6	B2	74.217	H3	B2	H4	112.758
H3	B2	H5	112.758	H3	B2	H6	112.758
H4	B2	H5	105.994	H4	B2	H6	105.994
H5	B2	H6	105.994

All results from a given calculation for LiBH₄ (Lithium borohydride)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Li	0.056
2	B	-0.201
3	H	-0.044
4	H	0.063
5	H	0.063
6	H	0.063

	x	y	z	Total
	0.000	0.000	-5.950	5.950
CHELPG
AIM
ESP

<r²>	21.233
(<r²>)^1/2	4.608

All results from a given calculation for LiBH4 (Lithium borohydride)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for LiBH₄ (Lithium borohydride)